1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one

C31H38Cl2N6O3 — CID 163904433

About 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 163904433) has the molecular formula C31H38Cl2N6O3 and a molecular weight of 613.59 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 163904433
• Molecular Formula: C31H38Cl2N6O3
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.24
• IUPAC Name: 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CC(=O)c2c(Cl)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2[C@@H]2CCN(C3COC3)C2)C1
• InChI: InChI=1S/C31H38Cl2N6O3/c1-5-28(41)38-13-18(14-38)10-26(40)29-30(33)34-27(39(29)19-8-9-37(15-19)20-16-42-17-20)7-6-24-21-11-22(31(2,3)4)23(32)12-25(21)36-35-24/h5,11-12,18-20H,1,6-10,13-17H2,2-4H3,(H,35,36)/t19-/m1/s1
• InChIKey: QMRNLQOQVKIJCH-LJQANCHMSA-N
• XLogP: 5.01
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one (CID 163904433) is 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC(=O)c2c(Cl)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2[C@@H]2CCN(C3COC3)C2)C1.

What is the InChIKey of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is QMRNLQOQVKIJCH-LJQANCHMSA-N. The full InChI is InChI=1S/C31H38Cl2N6O3/c1-5-28(41)38-13-18(14-38)10-26(40)29-30(33)34-27(39(29)19-8-9-37(15-19)20-16-42-17-20)7-6-24-21-11-22(31(2,3)4)23(32)12-25(21)36-35-24/h5,11-12,18-20H,1,6-10,13-17H2,2-4H3,(H,35,36)/t19-/m1/s1.

What are the key properties of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 613.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163904433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).